3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

C17H20N2O — CID 82694487

IUPAC3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCCc1cc(CC)n(Cc2ccccc2C#CCO)n1
InChIInChI=1S/C17H20N2O/c1-3-16-12-17(4-2)19(18-16)13-15-9-6-5-8-14(15)10-7-11-20/h5-6,8-9,12,20H,3-4,11,13H2,1-2H3
InChIKeyXRTXJQOJYDGTPP-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.40
Rot. Bonds4

About 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 82694487) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID82694487
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCCc1cc(CC)n(Cc2ccccc2C#CCO)n1
InChIInChI=1S/C17H20N2O/c1-3-16-12-17(4-2)19(18-16)13-15-9-6-5-8-14(15)10-7-11-20/h5-6,8-9,12,20H,3-4,11,13H2,1-2H3
InChIKeyXRTXJQOJYDGTPP-UHFFFAOYSA-N
XLogP2.40
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 82694487) is 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is CCc1cc(CC)n(Cc2ccccc2C#CCO)n1.
What is the InChIKey of 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is XRTXJQOJYDGTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-16-12-17(4-2)19(18-16)13-15-9-6-5-8-14(15)10-7-11-20/h5-6,8-9,12,20H,3-4,11,13H2,1-2H3.
What are the key properties of 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 268.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 82694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).